methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate

C20H21FN2O5S — CID 55709223

IUPACmethyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O5S/c1-13(29-12-18(24)22-15-5-3-14(21)4-6-15)20(26)23-16-7-9-17(10-8-16)28-11-19(25)27-2/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyWBGMVHDWBPSDHP-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.08
Rot. Bonds9

About methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate

methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate (PubChem CID 55709223) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate
PubChem CID55709223
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Namemethyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O5S/c1-13(29-12-18(24)22-15-5-3-14(21)4-6-15)20(26)23-16-7-9-17(10-8-16)28-11-19(25)27-2/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyWBGMVHDWBPSDHP-UHFFFAOYSA-N
XLogP3.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 40626081
methyl 2-(4-fluorophenoxy)acetate
CID 580550
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 1412133
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920006
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 7731528
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate (CID 55709223) is methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate?
The InChIKey is WBGMVHDWBPSDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-13(29-12-18(24)22-15-5-3-14(21)4-6-15)20(26)23-16-7-9-17(10-8-16)28-11-19(25)27-2/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate?
methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate has a molecular weight of 420.46 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate is sourced from PubChem (CID 55709223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).